3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea

C19H23BrN2O3 — CID 86883261

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea
SMILESCOc1cc(Br)c(CNC(=O)N(C)CCc2ccccc2)cc1OC
InChIInChI=1S/C19H23BrN2O3/c1-22(10-9-14-7-5-4-6-8-14)19(23)21-13-15-11-17(24-2)18(25-3)12-16(15)20/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,23)
InChIKeyZOZBODSDWIWXOO-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.85
Rot. Bonds7

About 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea

3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea (PubChem CID 86883261) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea
PubChem CID86883261
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea
SMILESCOc1cc(Br)c(CNC(=O)N(C)CCc2ccccc2)cc1OC
InChIInChI=1S/C19H23BrN2O3/c1-22(10-9-14-7-5-4-6-8-14)19(23)21-13-15-11-17(24-2)18(25-3)12-16(15)20/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,23)
InChIKeyZOZBODSDWIWXOO-UHFFFAOYSA-N
XLogP3.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 17430467
2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027057
2-bromo-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methyl-5-phenylmethoxybenzamide
CID 20568689
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]oxamide
CID 166345329
3-[(2-methoxyphenyl)methyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 38147914
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9427335
1-methyl-1-(2-phenylethyl)-3-prop-2-enylurea
CID 71940977
3-carbamoyl-1-methyl-1-(2-phenylethyl)urea
CID 23220
1-methyl-1-(2-phenylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583935
2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119316725
2-amino-5-methoxy-N-methyl-N-(2-phenylethyl)benzamide
CID 61110256
2-bromo-N-methyl-N-(2-phenylethyl)benzamide
CID 60739770

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea (CID 86883261) is 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea is COc1cc(Br)c(CNC(=O)N(C)CCc2ccccc2)cc1OC.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea?
The InChIKey is ZOZBODSDWIWXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-22(10-9-14-7-5-4-6-8-14)19(23)21-13-15-11-17(24-2)18(25-3)12-16(15)20/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,23).
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea?
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea has a molecular weight of 407.31 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-methyl-1-(2-phenylethyl)urea is sourced from PubChem (CID 86883261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).